1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine

C13H17BrF3NO2 — CID 63826770

IUPAC1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
SMILESCOc1ccc(C(C)NCCOCC(F)(F)F)cc1Br
InChIInChI=1S/C13H17BrF3NO2/c1-9(18-5-6-20-8-13(15,16)17)10-3-4-12(19-2)11(14)7-10/h3-4,7,9,18H,5-6,8H2,1-2H3
InChIKeyPMKRXVIYOMUZKW-UHFFFAOYSA-N
MW356.18 g/mol
LogP3.69
Rot. Bonds7

About 1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine

1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine (PubChem CID 63826770) has the molecular formula C13H17BrF3NO2 and a molecular weight of 356.18 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
PubChem CID63826770
Molecular FormulaC13H17BrF3NO2
Molecular Weight356.18 g/mol
Exact Mass355.04
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
SMILESCOc1ccc(C(C)NCCOCC(F)(F)F)cc1Br
InChIInChI=1S/C13H17BrF3NO2/c1-9(18-5-6-20-8-13(15,16)17)10-3-4-12(19-2)11(14)7-10/h3-4,7,9,18H,5-6,8H2,1-2H3
InChIKeyPMKRXVIYOMUZKW-UHFFFAOYSA-N
XLogP3.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]ethanamine
CID 107094299
1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine
CID 115894034
2-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]acetamide
CID 106236290
1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207108
1-(4-tert-butylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63827300
N-[1-(3-bromo-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103207350
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol
CID 64912156
N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60732722
N-[1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propan-1-amine
CID 43279496
1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 82994637
4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]benzonitrile
CID 112802036

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine (CID 63826770) is 1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine is COc1ccc(C(C)NCCOCC(F)(F)F)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
The InChIKey is PMKRXVIYOMUZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO2/c1-9(18-5-6-20-8-13(15,16)17)10-3-4-12(19-2)11(14)7-10/h3-4,7,9,18H,5-6,8H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine has a molecular weight of 356.18 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine is sourced from PubChem (CID 63826770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).